trimethyl-[2-[2-octanoyloxyethoxy(sulfanyl)phosphinothioyl]oxyethyl]azanium

C15H33NO4PS2+ — CID 11047289

IUPACtrimethyl-[2-[2-octanoyloxyethoxy(sulfanyl)phosphinothioyl]oxyethyl]azanium
SMILESCCCCCCCC(=O)OCCOP(=S)(S)OCC[N+](C)(C)C
InChIInChI=1S/C15H32NO4PS2/c1-5-6-7-8-9-10-15(17)18-13-14-20-21(22,23)19-12-11-16(2,3)4/h5-14H2,1-4H3/p+1
InChIKeyHGFBTBZBWGCYLQ-UHFFFAOYSA-O
MW386.54 g/mol
LogP3.78
Rot. Bonds14

About trimethyl-[2-[2-octanoyloxyethoxy(sulfanyl)phosphinothioyl]oxyethyl]azanium

trimethyl-[2-[2-octanoyloxyethoxy(sulfanyl)phosphinothioyl]oxyethyl]azanium (PubChem CID 11047289) has the molecular formula C15H33NO4PS2+ and a molecular weight of 386.54 g/mol. Its IUPAC name is trimethyl-[2-[2-octanoyloxyethoxy(sulfanyl)phosphinothioyl]oxyethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[2-octanoyloxyethoxy(sulfanyl)phosphinothioyl]oxyethyl]azanium
PubChem CID11047289
Molecular FormulaC15H33NO4PS2+
Molecular Weight386.54 g/mol
Exact Mass386.16
IUPAC Nametrimethyl-[2-[2-octanoyloxyethoxy(sulfanyl)phosphinothioyl]oxyethyl]azanium
SMILESCCCCCCCC(=O)OCCOP(=S)(S)OCC[N+](C)(C)C
InChIInChI=1S/C15H32NO4PS2/c1-5-6-7-8-9-10-15(17)18-13-14-20-21(22,23)19-12-11-16(2,3)4/h5-14H2,1-4H3/p+1
InChIKeyHGFBTBZBWGCYLQ-UHFFFAOYSA-O
XLogP3.78
TPSA44.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436577
2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436579
trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide
CID 133108690
2-(2-hexadecanoyloxyethoxy)ethyl-trimethylazanium
CID 3670521
3-dodecanoyloxypropyl(trimethyl)azanium
CID 11111693
2-henicosanoyloxyethyl henicosanoate
CID 54483902
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
(6-dodecoxy-6-oxohexyl)-trimethylazanium iodide
CID 156812733
2-[3-decanoyloxypropoxy(methoxy)phosphoryl]oxyethyl-trimethylazanium
CID 168891190
2-phosphonooxyethyl dodecanoate
CID 139925175
methyl-tris(2-octanoyloxyethyl)azanium
CID 57212063
sodium;2-dodecanoyloxyethyl octadecanoate;hydride
CID 174887882

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[2-octanoyloxyethoxy(sulfanyl)phosphinothioyl]oxyethyl]azanium?
The IUPAC name of trimethyl-[2-[2-octanoyloxyethoxy(sulfanyl)phosphinothioyl]oxyethyl]azanium (CID 11047289) is trimethyl-[2-[2-octanoyloxyethoxy(sulfanyl)phosphinothioyl]oxyethyl]azanium.
What is the SMILES notation for trimethyl-[2-[2-octanoyloxyethoxy(sulfanyl)phosphinothioyl]oxyethyl]azanium?
The canonical SMILES for trimethyl-[2-[2-octanoyloxyethoxy(sulfanyl)phosphinothioyl]oxyethyl]azanium is CCCCCCCC(=O)OCCOP(=S)(S)OCC[N+](C)(C)C.
What is the InChIKey of trimethyl-[2-[2-octanoyloxyethoxy(sulfanyl)phosphinothioyl]oxyethyl]azanium?
The InChIKey is HGFBTBZBWGCYLQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H32NO4PS2/c1-5-6-7-8-9-10-15(17)18-13-14-20-21(22,23)19-12-11-16(2,3)4/h5-14H2,1-4H3/p+1.
What are the key properties of trimethyl-[2-[2-octanoyloxyethoxy(sulfanyl)phosphinothioyl]oxyethyl]azanium?
trimethyl-[2-[2-octanoyloxyethoxy(sulfanyl)phosphinothioyl]oxyethyl]azanium has a molecular weight of 386.54 g/mol, XLogP of 3.78, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[2-octanoyloxyethoxy(sulfanyl)phosphinothioyl]oxyethyl]azanium is sourced from PubChem (CID 11047289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).